ACCESSION: MSBNK-LCSB-LU030605
RECORD_TITLE: 2-Methyl-4-amino-6-methoxy-s-triazine; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 306
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2633
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2632
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 2-Methyl-4-amino-6-methoxy-s-triazine
CH$NAME: 2-Amino-4-methoxy-6-methyl-1,3,5-triazine
CH$NAME: 4-methoxy-6-methyl-1,3,5-triazin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H8N4O
CH$EXACT_MASS: 140.0698
CH$SMILES: COC1=NC(C)=NC(N)=N1
CH$IUPAC: InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
CH$LINK: CAS
1122-73-2
CH$LINK: CHEBI
83511
CH$LINK: PUBCHEM
CID:15466
CH$LINK: INCHIKEY
NXFQWRWXEYTOTK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
14716
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.041 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 141.0771
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12946588.9375
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0a4i-9200000000-d64514d491a4746d4236
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.72
57.0447 C2H5N2+ 1 57.0447 0.37
58.0288 C2H4NO+ 1 58.0287 0.22
60.0444 C2H6NO+ 1 60.0444 0.97
68.0243 C2H2N3+ 1 68.0243 -0.01
69.0083 C2HN2O+ 1 69.0083 -0.53
73.076 C3H9N2+ 1 73.076 -0.99
82.0401 C3H4N3+ 2 82.04 1.88
83.024 C3H3N2O+ 1 83.024 -0.04
84.0556 C3H6N3+ 1 84.0556 0.13
85.0397 C3H5N2O+ 1 85.0396 0.22
100.0506 C3H6N3O+ 1 100.0505 0.18
124.0507 C5H6N3O+ 1 124.0505 1.21
141.0771 C5H9N4O+ 1 141.0771 0.24
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
56.0495 462326.3 223
57.0447 2070105.8 999
58.0288 531102.2 256
60.0444 2132.9 1
68.0243 181162.6 87
69.0083 33409.7 16
73.076 5428.6 2
82.0401 8955.7 4
83.024 78248.4 37
84.0556 42423.1 20
85.0397 320095.9 154
100.0506 281406 135
124.0507 2693.6 1
141.0771 578971.9 279
//
